Structural Complex
Chemical ID: JSC
IUPAC Name: {(1,2,3,4,5-eta)-3-[4-({(R)-carboxy[(2R,4S)-4-carboxy-5,5-dimethyl-1,3-thiazolidin-2-yl]methyl}amino)-4-oxobutanoyl]cyclopentadienyl}[(1,2,3,4,5-eta)-cyclopentadienyl]ruthenium
Formal Charge: ?
Type: NON-POLYMER
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C(CCC(=O)[c]12->[Ru]3456789(<-[cH]%10[cH]->3[cH]->4[cH-]->5[cH]->6%10)<-[cH]([cH]->71)[cH-]->8[cH]->92)NC[C@@H]1NCCS1
InChI: InChI=1S/C13H16N2O2S.C5H4.Ru/c16-11(10-3-1-2-4-10)5-6-12(17)15-9-13-14-7-8-18-13;1-2-4-5-3-1;/h1,3-4,13-14H,5-9H2,(H,15,17);1-4H;/q2*-1;/t13-;;/m1../s1
InChI Key: GZIVBHLBHMWNRC-FFXKMJQXSA-N
Physiochemical Descriptor:
Formula: C22 H26 N2 O6 Ru S
Molecular weight: 547.587
Hydrogen Bond Acceptor: 8
Hydrogen Bond Donor: 4
Rotatable Bonds: 10
Heavy Atoms: 32
Systematic name
Program Version Descriptor
ACDLabs 14.52 {(1,2,3,4,5-eta)-3-[4-({(R)-carboxy[(2R,4S)-4-carboxy-5,5-dimethyl-1,3-thiazolidin-2-yl]methyl}amino)-4-oxobutanoyl]cyclopentadienyl}[(1,2,3,4,5-eta)-cyclopentadienyl]ruthenium
Chemical Descriptors
Type Program Version Descriptor
SMILES ACDLabs 14.52 O=C(NC(C1NC(C(=O)O)C(C)(C)S1)C(=O)O)CCC(=O)C=12[CH]3=[CH]4C5[CH]=1[Ru]16784352[CH]2=[CH]1[CH]6=[CH]7C28
InChI InChI 1.06 InChI=1S/C17H21N2O6S.C5H5.Ru/c1-17(2)13(16(24)25)19-14(26-17)12(15(22)23)18-11(21)8-7-10(20)9-5-3-4-6-9;1-2-4-5-3-1;/h3-6,12-14,19H,7-8H2,1-2H3,(H,18,21)(H,22,23)(H,24,25);1-5H;/t12-,13-,14+;;/m0../s1
InChIKey InChI 1.06 DONWCTWXNJLLEK-HTTVLNLHSA-N
SMILES_CANONICAL CACTVS 3.385 CC1(C)S[C@@H](N[C@H]1C(O)=O)[C@H](NC(=O)CCC(=O)C2=C[C@H]([Ru]C3C=CC=C3)C=C2)C(O)=O
SMILES CACTVS 3.385 CC1(C)S[CH](N[CH]1C(O)=O)[CH](NC(=O)CCC(=O)C2=C[CH]([Ru]C3C=CC=C3)C=C2)C(O)=O
SMILES_CANONICAL OpenEye OEToolkits 3.1.0.0 CC1([C@@H](N[C@H](S1)[C@@H](C(=O)O)NC(=O)CCC(=O)C23=[CH]4[Ru]2567891([CH]3=[CH]5C64)[CH]2=[CH]7C8[CH]9=[CH]12)C(=O)O)C
SMILES OpenEye OEToolkits 3.1.0.0 CC1(C(NC(S1)C(C(=O)O)NC(=O)CCC(=O)C23=[CH]4[Ru]2567891([CH]3=[CH]5C64)[CH]2=[CH]7C8[CH]9=[CH]12)C(=O)O)C
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